10334118
  -OEChem-09302100072D

 36 37  0     0  0  0  0  0  0999 V2000
    6.8671   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 17  1  0  0  0  0
  2 35  1  0  0  0  0
  3 21  1  0  0  0  0
  3 36  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10334118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAyBmAAwzoLAAgCIAiXSWACCAAAlIgAIiAEGbMgIJjrClZOEcYhm1BHI2ceYyKCOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[3-(4-hydroxyphenyl)-1-oxopropyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(4-hydroxyphenyl)propanoylamino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15NO4/c18-12-8-5-11(6-9-12)7-10-15(19)17-14-4-2-1-3-13(14)16(20)21/h1-6,8-9,18H,7,10H2,(H,17,19)(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
DLFOKZQWYFNKCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
285.10010796

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
285.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC2=CC=C(C=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C(=O)O)NC(=O)CCC2=CC=C(C=C2)O

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.10010796

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  16  8
11  14  8
12  15  8
13  18  8
14  17  8
15  17  8
16  19  8
18  20  8
19  20  8
8  11  8
8  12  8

$$$$
